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We derived a number of numerical methods to treat biomolecular systems with multiple time scales. Based on the splitting of the operators associated with the slow-varying and fast-varying forces, new multiple time-stepping (MTS) methods are…
Non-equilibrium Markov State Modeling (MSM) has recently been proposed [Phys. Rev. E 94, 053001 (2016)] as a possible route to construct a physical theory of sliding friction from a long steady state atomistic simulation: the approach…
We present a novel approach to kinetic theory modeling enabling the simulation of a generic, real gas presented by its corresponding equation of state. The model is based on mass, momentum and energy conservation, and unlike the lattice…
Stochastic multi-scale modeling and simulation for nonlinear thermo-mechanical problems of composite materials with complicated random microstructures remains a challenging issue. In this paper, we develop a novel statistical higher-order…
This paper proposes a multitask learning framework for probabilistic model updating by jointly using strain and acceleration measurements. This framework can enhance the structural damage assessment and response prediction of existing steel…
Accurate aerodynamic and aerothermodynamic predictions are crucial for numerous hypersonic applications. This paper proposes a gas-kinetic scheme (GKS) coupled with a two-temperature kinetic model, which distinguishes between the…
A multiscale theory of interacting continuum mechanics and thermodynamics of mixtures of fluids, electrodynamics, polarization and magnetization is proposed. The mechanical (reversible) part of the theory is constructed in a purely…
Multiparticle collision dynamics (MPC), a particle-based mesoscale simulation technique for com- plex fluid, is widely employed in non-equilibrium simulations of soft matter systems. To maintain a defined thermodynamic state, thermalization…
Sintering is a pivotal technology for processing ceramic and metallic powders into solid objects. A profound understanding of microstructure evolution during sintering is essential for manufacturing products with tailored properties. While…
A one-dimensional multi-phase flow model for thermomagnetically pumped ferrofluid with heat transfer is proposed. The thermodynamic model is a combination of a simplified particle model and thermodynamic equations of state for the base…
Understanding the realization of thermal equilibrium through the thermalization process in a many-body system is a fundamental and complex scientific question, bridging thermodynamics and classical dynamics and connecting to a host of…
The multiple-try Metropolis (MTM) algorithm is an extension of the Metropolis-Hastings (MH) algorithm by selecting the proposed state among multiple trials according to some weight function. Although MTM has gained great popularity owing to…
Thermal mode spectroscopy (TMS) has been recently proposed for accurately measuring thermal diffusivity of solids from a temperature decay rate of a specific thermal mode selected by three- dimensional (anti)nodal information [Phys. Rev.…
This paper presents the harmonic state space (HSS) modeling of a three-phase modular multilevel converter (MMC). MMC is a converter system with a typical multi-frequency response due to its significant harmonics in the arm currents,…
Traditional dynamic security assessment faces challenges as power systems are experiencing a transformation to inverter-based-resource (IBR) dominated systems, for which electromagnetic transient (EMT) dynamics have to be considered.…
The Full Multiple Spawning (FMS) method is designed to simulate quantum dynamics in the multi-state electronic problem. The FMS nuclear wavefunction is represented in a basis of coupled, frozen Gaussians, and the spawning procedure…
In this paper, a hybrid quasi-static atomistic simulation method at finite temperature is developed, which combines the advantages of MD for thermal equilibrium and atomic-scale finite element method (AFEM) for efficient equilibration. Some…
Variational multiscale (VMS) methods offer a robust framework for handling under-resolved flow scales without resorting to problem-specific turbulence models. Here, we propose and assess a dynamic, term-by-term VMS stabilized formulation…
Plasma turbulence is investigated using high-resolution ion velocity distributions measured by the Magnetospheric Multiscale Mission (MMS) in the Earth's magnetosheath. The particle distribution is highly structured, suggesting a…
The paper is devoted to further development of the new approach in equilibrium statistical mechanics the basis of which was worked out in a series of articles by the author. The approach proceeds on the use of a hierarchy of equations for…